4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C16H22IN5OS — CID 111524449

IUPAC4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C16H21N5OS.HI/c1-3-18-16(21-10-14-19-8-11(2)23-14)20-9-12-4-6-13(7-5-12)15(17)22;/h4-8H,3,9-10H2,1-2H3,(H2,17,22)(H2,18,20,21);1H
InChIKeyYDSRITWZJYIEHZ-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.42
Rot. Bonds6

About 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111524449) has the molecular formula C16H22IN5OS and a molecular weight of 459.36 g/mol. Its IUPAC name is 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111524449
Molecular FormulaC16H22IN5OS
Molecular Weight459.36 g/mol
Exact Mass459.06
IUPAC Name4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C16H21N5OS.HI/c1-3-18-16(21-10-14-19-8-11(2)23-14)20-9-12-4-6-13(7-5-12)15(17)22;/h4-8H,3,9-10H2,1-2H3,(H2,17,22)(H2,18,20,21);1H
InChIKeyYDSRITWZJYIEHZ-UHFFFAOYSA-N
XLogP2.42
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152
3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111522848
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111523153
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111525235
2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111985247
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522337

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111524449) is 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1ncc(C)s1.I.
What is the InChIKey of 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is YDSRITWZJYIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.HI/c1-3-18-16(21-10-14-19-8-11(2)23-14)20-9-12-4-6-13(7-5-12)15(17)22;/h4-8H,3,9-10H2,1-2H3,(H2,17,22)(H2,18,20,21);1H.
What are the key properties of 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 459.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).